MMsINC Database Search


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MMsINC code: MMs02890858

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cc(cc(NC)c1N)-c1ccccc1

InChI:

InChI=1/C12H13N3/c1-14-11-7-10(8-15-12(11)13)9-5-3-2-4-6-9/h2-8,14H,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3716 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.38172	SlogP: 2.3725	Reactive groups: 0

Topological Properties
Globularity: 0.00629249	Sterimol/B1: 2.04836	Sterimol/B2: 2.37427	Sterimol/B3: 2.37583
Sterimol/B4: 6.49313	Sterimol/L: 12.5704

Surface and Volume Properties
Accessible surface: 415.779	Positive charged surface: 275.743	Negative charged surface: 128.964	Volume: 204
Hydrophobic surface: 316.492	Hydrophilic surface: 99.287

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