MMsINC Database Search


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MMsINC code: MMs03266164

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O=C1NN=C(C(C1)C)c1cc2[nH]c(nc2cc1)-c1[nH]ncc1

InChI:

InChI=1/C15H14N6O/c1-8-6-13(22)20-21-14(8)9-2-3-10-12(7-9)18-15(17-10)11-4-5-16-19-11/h2-5,7-8H,6H2,1H3,(H,16,19)(H,17,18)(H,20,22)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6237 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -3.6937	SlogP: 1.8131	Reactive groups: 0

Topological Properties
Globularity: 0.0361182	Sterimol/B1: 2.25054	Sterimol/B2: 2.76149	Sterimol/B3: 3.98772
Sterimol/B4: 5.66939	Sterimol/L: 17.5076

Surface and Volume Properties
Accessible surface: 517.886	Positive charged surface: 321.589	Negative charged surface: 196.297	Volume: 267.75
Hydrophobic surface: 307.056	Hydrophilic surface: 210.83

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.