MMsINC Database Search


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MMsINC code: MMs02046146

Type: Neutral
Formula: C₁₃H₁₂N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C13H12N6O/c1-9(20)17-18-12-11-7-16-19(13(11)15-8-14-12)10-5-3-2-4-6-10/h2-8H,1H3,(H,17,20)(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9868 kcal/mol

Physical Properties
Molecular Weight: 268.28 g/mol	logS: -3.27083	SlogP: 1.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0128298	Sterimol/B1: 2.52868	Sterimol/B2: 2.71147	Sterimol/B3: 4.3752
Sterimol/B4: 4.43759	Sterimol/L: 17.1681

Surface and Volume Properties
Accessible surface: 498.974	Positive charged surface: 311.043	Negative charged surface: 182.024	Volume: 246.875
Hydrophobic surface: 351.98	Hydrophilic surface: 146.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.