MMsINC Database Search


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MMsINC code: MMs02099018

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1c2n(nc(-n3cccc3)c2c(cc1C)C)CC#N

InChI:

InChI=1/C14H13N5/c1-10-9-11(2)16-13-12(10)14(17-19(13)8-5-15)18-6-3-4-7-18/h3-4,6-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2212 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.17756	SlogP: 2.62882	Reactive groups: 0

Topological Properties
Globularity: 0.0642445	Sterimol/B1: 2.38135	Sterimol/B2: 3.12692	Sterimol/B3: 3.37635
Sterimol/B4: 8.47182	Sterimol/L: 13.0849

Surface and Volume Properties
Accessible surface: 480.413	Positive charged surface: 277.37	Negative charged surface: 197.89	Volume: 246.5
Hydrophobic surface: 336.683	Hydrophilic surface: 143.73

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.