MMsINC Database Search


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MMsINC code: MMs02438517

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c(C)c(N=Nc2ccccc2)c(nc1N)C

InChI:

InChI=1/C12H13N5/c1-8-11(9(2)15-12(13)14-8)17-16-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9551 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -3.12994	SlogP: 3.09104	Reactive groups: 0

Topological Properties
Globularity: 0.0445014	Sterimol/B1: 2.02704	Sterimol/B2: 2.62753	Sterimol/B3: 3.11595
Sterimol/B4: 7.16474	Sterimol/L: 14.7417

Surface and Volume Properties
Accessible surface: 459.201	Positive charged surface: 294.515	Negative charged surface: 164.686	Volume: 223.625
Hydrophobic surface: 352.633	Hydrophilic surface: 106.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.