MMsINC Database Search


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MMsINC code: MMs02307293

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

O=C(NNCNNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C13H14N6O2/c20-12(10-1-5-14-6-2-10)18-16-9-17-19-13(21)11-3-7-15-8-4-11/h1-8,16-17H,9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6559 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -0.05528	SlogP: -0.3969	Reactive groups: 0

Topological Properties
Globularity: 0.00320119	Sterimol/B1: 2.32663	Sterimol/B2: 2.42185	Sterimol/B3: 3.18166
Sterimol/B4: 5.28375	Sterimol/L: 19.2559

Surface and Volume Properties
Accessible surface: 537.992	Positive charged surface: 367.493	Negative charged surface: 170.499	Volume: 262.25
Hydrophobic surface: 361.759	Hydrophilic surface: 176.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.