MMsINC Database Search


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MMsINC code: MMs02320697

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1ccnc(N(C)c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.586 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.24452	SlogP: 2.55292	Reactive groups: 0

Topological Properties
Globularity: 0.225986	Sterimol/B1: 2.25958	Sterimol/B2: 3.79906	Sterimol/B3: 5.01058
Sterimol/B4: 5.92333	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 407.393	Positive charged surface: 288.343	Negative charged surface: 119.051	Volume: 208.125
Hydrophobic surface: 383.57	Hydrophilic surface: 23.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.