MMsINC Database Search


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MMsINC code: MMs03223406

Type: Neutral
Formula: C₁₈H₁₇N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)N\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H17N7O3/c1-23-16-15(17(27)24(2)18(23)28)20-10-25(16)9-14(26)22-21-8-11-7-19-13-6-4-3-5-12(11)13/h3-8,10,19H,9H2,1-2H3,(H,22,26)/b21-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.106 kcal/mol

Physical Properties
Molecular Weight: 379.38 g/mol	logS: -3.15794	SlogP: 1.4229	Reactive groups: 0

Topological Properties
Globularity: 0.0837175	Sterimol/B1: 2.32657	Sterimol/B2: 3.8897	Sterimol/B3: 6.12779
Sterimol/B4: 6.56718	Sterimol/L: 17.231

Surface and Volume Properties
Accessible surface: 629.031	Positive charged surface: 410.727	Negative charged surface: 211.513	Volume: 337.625
Hydrophobic surface: 417.738	Hydrophilic surface: 211.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.