MMsINC Database Search


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MMsINC code: MMs02139586

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1c(ccnc1N)-c1cnn(c1C)-c1ccccc1

InChI:

InChI=1/C14H13N5/c1-10-12(13-7-8-16-14(15)18-13)9-17-19(10)11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7106 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.47284	SlogP: 2.21992	Reactive groups: 0

Topological Properties
Globularity: 0.0273138	Sterimol/B1: 2.57619	Sterimol/B2: 2.95567	Sterimol/B3: 3.02243
Sterimol/B4: 6.01782	Sterimol/L: 14.6257

Surface and Volume Properties
Accessible surface: 470.887	Positive charged surface: 301.866	Negative charged surface: 169.02	Volume: 242.625
Hydrophobic surface: 347.211	Hydrophilic surface: 123.676

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.