MMsINC Database Search


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MMsINC code: MMs01897224

Type: Neutral
Formula: C₁₈H₁₇N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N\N=C\c1c2c(ncc1)cccc2)C

InChI:

InChI=1/C18H17N7O2/c1-23-14-15(24(2)18(27)25(3)16(14)26)21-17(23)22-20-10-11-8-9-19-13-7-5-4-6-12(11)13/h4-10H,1-3H3,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.876 kcal/mol

Physical Properties
Molecular Weight: 363.381 g/mol	logS: -3.50064	SlogP: 2.4153	Reactive groups: 0

Topological Properties
Globularity: 0.0070261	Sterimol/B1: 2.0489	Sterimol/B2: 2.48191	Sterimol/B3: 2.52541
Sterimol/B4: 8.83403	Sterimol/L: 17.1992

Surface and Volume Properties
Accessible surface: 591.305	Positive charged surface: 430.374	Negative charged surface: 155.66	Volume: 330.75
Hydrophobic surface: 436.673	Hydrophilic surface: 154.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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.