MMsINC Database Search


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MMsINC code: MMs02610695

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

o1cccc1CNc1nc(nc(c1)-c1ccncc1)C

InChI:

InChI=1/C15H14N4O/c1-11-18-14(12-4-6-16-7-5-12)9-15(19-11)17-10-13-3-2-8-20-13/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.509 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.04426	SlogP: 3.31852	Reactive groups: 0

Topological Properties
Globularity: 0.0316254	Sterimol/B1: 2.11173	Sterimol/B2: 3.05088	Sterimol/B3: 3.45802
Sterimol/B4: 9.60345	Sterimol/L: 15.9871

Surface and Volume Properties
Accessible surface: 517.546	Positive charged surface: 325.348	Negative charged surface: 186.606	Volume: 258.5
Hydrophobic surface: 420.575	Hydrophilic surface: 96.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.