MMsINC Database Search


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MMsINC code: MMs02819300

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1cn(c-2ncnc-2c1N)C\C=C\c1ccccc1

InChI:

InChI=1/C14H13N5/c15-13-12-14(17-9-16-12)19(10-18-13)8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8,15H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7622 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.67181	SlogP: 2.3399	Reactive groups: 0

Topological Properties
Globularity: 0.117657	Sterimol/B1: 2.16594	Sterimol/B2: 3.37759	Sterimol/B3: 5.36339
Sterimol/B4: 5.57916	Sterimol/L: 14.5414

Surface and Volume Properties
Accessible surface: 491.536	Positive charged surface: 300.962	Negative charged surface: 190.573	Volume: 246.125
Hydrophobic surface: 319.847	Hydrophilic surface: 171.689

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.