MMsINC Database Search


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MMsINC code: MMs02887784

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)CC#N

InChI:

InChI=1/C13H10N4O/c1-16-10-5-3-2-4-9(10)11-12(16)13(18)17(7-6-14)8-15-11/h2-5,8H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5859 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -2.69594	SlogP: 2.17668	Reactive groups: 0

Topological Properties
Globularity: 0.0352824	Sterimol/B1: 1.969	Sterimol/B2: 2.31698	Sterimol/B3: 4.06151
Sterimol/B4: 7.09534	Sterimol/L: 13.7181

Surface and Volume Properties
Accessible surface: 439.384	Positive charged surface: 271.089	Negative charged surface: 162.735	Volume: 223.125
Hydrophobic surface: 286.294	Hydrophilic surface: 153.09

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.