MMsINC Database Search


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MMsINC code: MMs03109999

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c(nccc1NC)-c1ccccc1C

InChI:

InChI=1/C12H13N3/c1-9-5-3-4-6-10(9)12-14-8-7-11(13-2)15-12/h3-8H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8788 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -3.55504	SlogP: 2.49372	Reactive groups: 0

Topological Properties
Globularity: 0.0611299	Sterimol/B1: 2.20209	Sterimol/B2: 2.29348	Sterimol/B3: 3.51582
Sterimol/B4: 6.35886	Sterimol/L: 13.2707

Surface and Volume Properties
Accessible surface: 421.168	Positive charged surface: 293.308	Negative charged surface: 122.742	Volume: 204.75
Hydrophobic surface: 373.08	Hydrophilic surface: 48.088

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.