MMsINC Database Search


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MMsINC code: MMs02901933

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c2c3c(nccc3)ccc2n(C)c1NC

InChI:

InChI=1/C12H12N4/c1-13-12-15-11-8-4-3-7-14-9(8)5-6-10(11)16(12)2/h3-7H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4829 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.68533	SlogP: 2.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0134476	Sterimol/B1: 1.969	Sterimol/B2: 2.3759	Sterimol/B3: 2.50318
Sterimol/B4: 7.04699	Sterimol/L: 12.8743

Surface and Volume Properties
Accessible surface: 428.612	Positive charged surface: 325.807	Negative charged surface: 96.8504	Volume: 209.75
Hydrophobic surface: 365.484	Hydrophilic surface: 63.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.