MMsINC Database Search


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MMsINC code: MMs02320397

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(cc(nc1N)N)CCc1ccccc1

InChI:

InChI=1/C12H14N4/c13-11-8-10(15-12(14)16-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.09216 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.65982	SlogP: 1.42614	Reactive groups: 0

Topological Properties
Globularity: 0.0373315	Sterimol/B1: 2.86715	Sterimol/B2: 3.10607	Sterimol/B3: 4.04945
Sterimol/B4: 4.79014	Sterimol/L: 14.3372

Surface and Volume Properties
Accessible surface: 454.517	Positive charged surface: 303.282	Negative charged surface: 151.235	Volume: 216.5
Hydrophobic surface: 275.288	Hydrophilic surface: 179.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.