MMsINC Database Search


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MMsINC code: MMs02194379

Type: Neutral
Formula: C₁₈H₁₈N₆O₂+2

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3ccc(cc3)C[n+]3ccccc3)[nH]c12)C

InChI:

InChI=1/C18H17N6O2/c1-21-15-14(16(25)22(2)18(21)26)19-17(20-15)24-10-6-13(7-11-24)12-23-8-4-3-5-9-23/h3-11H,12H2,1-2H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.723 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -2.21078	SlogP: 0.9304	Reactive groups: 0

Topological Properties
Globularity: 0.0557034	Sterimol/B1: 1.969	Sterimol/B2: 3.81488	Sterimol/B3: 4.27101
Sterimol/B4: 7.17329	Sterimol/L: 17.6123

Surface and Volume Properties
Accessible surface: 591.416	Positive charged surface: 446.843	Negative charged surface: 144.573	Volume: 324.125
Hydrophobic surface: 402.575	Hydrophilic surface: 188.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.