MMsINC Database Search


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MMsINC code: MMs00612003

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

o1c(nnc1-c1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H11N3O/c1-10-4-6-11(7-5-10)13-16-17-14(18-13)12-3-2-8-15-9-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7783 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -5.25335	SlogP: 3.10702	Reactive groups: 0

Topological Properties
Globularity: 0.00313147	Sterimol/B1: 2.10356	Sterimol/B2: 2.51231	Sterimol/B3: 3.20053
Sterimol/B4: 4.48491	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 466.37	Positive charged surface: 279.831	Negative charged surface: 186.54	Volume: 231.25
Hydrophobic surface: 387.748	Hydrophilic surface: 78.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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.