MMsINC Database Search


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MMsINC code: MMs02636893

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

n1c2ncncc2ncc1-c1cc(ccc1)C

InChI:

InChI=1/C13H10N4/c1-9-3-2-4-10(5-9)11-7-15-12-6-14-8-16-13(12)17-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9948 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -3.6931	SlogP: 2.39522	Reactive groups: 0

Topological Properties
Globularity: 0.00570203	Sterimol/B1: 2.12041	Sterimol/B2: 2.25541	Sterimol/B3: 2.50207
Sterimol/B4: 6.11492	Sterimol/L: 13.368

Surface and Volume Properties
Accessible surface: 425.806	Positive charged surface: 274.488	Negative charged surface: 146.008	Volume: 214
Hydrophobic surface: 315.245	Hydrophilic surface: 110.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.