MMsINC Database Search


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MMsINC code: MMs00765331

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2c(n1)cc(cc2)C)C)\N)c1ccccc1

InChI:

InChI=1/C18H17N5O/c1-11-8-9-14-12(2)20-18(21-15(14)10-11)23-17(19)22-16(24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H3,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1463 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.92275	SlogP: 2.81364	Reactive groups: 0

Topological Properties
Globularity: 0.0150896	Sterimol/B1: 2.4975	Sterimol/B2: 2.97131	Sterimol/B3: 4.67538
Sterimol/B4: 6.06591	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 554.479	Positive charged surface: 341.086	Negative charged surface: 208.102	Volume: 307
Hydrophobic surface: 402.165	Hydrophilic surface: 152.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.