MMsINC Database Search


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MMsINC code: MMs00130337

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O=C(Nc1ccccc1)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C15H14N6O/c16-12-8-6-11(7-9-12)15-18-20-21(19-15)10-14(22)17-13-4-2-1-3-5-13/h1-9H,10,16H2,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7333 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -3.63244	SlogP: 1.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0684666	Sterimol/B1: 2.22326	Sterimol/B2: 3.3494	Sterimol/B3: 4.18008
Sterimol/B4: 6.30249	Sterimol/L: 17.5627

Surface and Volume Properties
Accessible surface: 551.313	Positive charged surface: 317.92	Negative charged surface: 233.393	Volume: 273.125
Hydrophobic surface: 383.066	Hydrophilic surface: 168.247

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.