MMsINC Database Search


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MMsINC code: MMs02361455

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C1NC(=NC(C)=C1NC(=O)Cc1ccccc1)N

InChI:

InChI=1/C13H14N4O2/c1-8-11(12(19)17-13(14)15-8)16-10(18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,18)(H3,14,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.504 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.98746	SlogP: 0.02127	Reactive groups: 0

Topological Properties
Globularity: 0.0890797	Sterimol/B1: 1.97703	Sterimol/B2: 3.72619	Sterimol/B3: 3.79647
Sterimol/B4: 6.42077	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 488.836	Positive charged surface: 316.242	Negative charged surface: 172.594	Volume: 242.125
Hydrophobic surface: 301.625	Hydrophilic surface: 187.211

Pharmacophoric Properties
Hydrogen bond donors: 3	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.