MMsINC Database Search


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MMsINC code: MMs02082170

Type: Neutral
Formula: C₁₂H₁₃N₇

SMILES:

n1cnc2n(nnc2c1NCc1ccncc1)CC

InChI:

InChI=1/C12H13N7/c1-2-19-12-10(17-18-19)11(15-8-16-12)14-7-9-3-5-13-6-4-9/h3-6,8H,2,7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8425 kcal/mol

Physical Properties
Molecular Weight: 255.285 g/mol	logS: -1.66272	SlogP: 1.7811	Reactive groups: 0

Topological Properties
Globularity: 0.0666091	Sterimol/B1: 2.9226	Sterimol/B2: 2.94381	Sterimol/B3: 4.26535
Sterimol/B4: 5.75949	Sterimol/L: 15.7976

Surface and Volume Properties
Accessible surface: 490.159	Positive charged surface: 360.331	Negative charged surface: 129.828	Volume: 240
Hydrophobic surface: 319.043	Hydrophilic surface: 171.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.