MMsINC Database Search


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MMsINC code: MMs03516883

Type: Neutral
Formula: C₁₈H₁₈N₇O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)N\N=C\c1c2c([nH]c1)cccc
2)C

InChI:

InChI=1/C18H17N7O3/c1-23-16-15(17(27)24(2)18(23)28)25(10-20-16)9-14(26)22-21-8-11-7-19-13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3,(H2,19,21,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.29 kcal/mol

Physical Properties
Molecular Weight: 380.388 g/mol	logS: -3.13355	SlogP: 0.842	Reactive groups: 0

Topological Properties
Globularity: 0.112475	Sterimol/B1: 2.91115	Sterimol/B2: 3.93761	Sterimol/B3: 6.1096
Sterimol/B4: 6.52835	Sterimol/L: 17.5012

Surface and Volume Properties
Accessible surface: 635.703	Positive charged surface: 454.747	Negative charged surface: 174.864	Volume: 342.25
Hydrophobic surface: 389.475	Hydrophilic surface: 246.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.