MMsINC Database Search


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MMsINC code: MMs02679809

Type: Neutral
Formula: C₁₈H₁₇N₇O

SMILES:

O=C(NCc1ccccc1)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C18H17N7O/c1-12-20-15-8-7-14(9-16(15)21-12)18-22-24-25(23-18)11-17(26)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,26)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8362 kcal/mol

Physical Properties
Molecular Weight: 347.382 g/mol	logS: -4.26759	SlogP: 2.37402	Reactive groups: 0

Topological Properties
Globularity: 0.0208769	Sterimol/B1: 2.4952	Sterimol/B2: 4.03598	Sterimol/B3: 4.27338
Sterimol/B4: 4.57186	Sterimol/L: 22.1951

Surface and Volume Properties
Accessible surface: 646.566	Positive charged surface: 382.101	Negative charged surface: 264.465	Volume: 325.5
Hydrophobic surface: 483.296	Hydrophilic surface: 163.27

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.