MMsINC Database Search


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MMsINC code: MMs02069036

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

n1cnc2n(nnc2c1NCc1ccc(cc1)C)C

InChI:

InChI=1/C13H14N6/c1-9-3-5-10(6-4-9)7-14-12-11-13(16-8-15-12)19(2)18-17-11/h3-6,8H,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9054 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -3.06757	SlogP: 2.30442	Reactive groups: 0

Topological Properties
Globularity: 0.051207	Sterimol/B1: 3.14991	Sterimol/B2: 3.6178	Sterimol/B3: 3.61812
Sterimol/B4: 5.74024	Sterimol/L: 16.3619

Surface and Volume Properties
Accessible surface: 506.987	Positive charged surface: 343.088	Negative charged surface: 163.899	Volume: 244.75
Hydrophobic surface: 366.751	Hydrophilic surface: 140.236

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.