MMsINC Database Search


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MMsINC code: MMs02828673

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C(n1c2c(c3nc4c(nc13)ccnc4)cccc2)C

InChI:

InChI=1/C15H10N4O/c1-9(20)19-13-5-3-2-4-10(13)14-15(19)18-11-6-7-16-8-12(11)17-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2888 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.52962	SlogP: 2.7928	Reactive groups: 0

Topological Properties
Globularity: 0.00579572	Sterimol/B1: 2.3727	Sterimol/B2: 2.37739	Sterimol/B3: 2.52908
Sterimol/B4: 8.16971	Sterimol/L: 14.1272

Surface and Volume Properties
Accessible surface: 455.563	Positive charged surface: 285.886	Negative charged surface: 164.405	Volume: 240.75
Hydrophobic surface: 369.576	Hydrophilic surface: 85.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.