MMsINC Database Search


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MMsINC code: MMs01952184

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)C)C

InChI:

InChI=1/C14H14N4O/c1-8-4-5-12-10(6-8)7-11-13(15-9(2)19)17-18(3)14(11)16-12/h4-7H,1-3H3,(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9827 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -4.38184	SlogP: 2.74752	Reactive groups: 0

Topological Properties
Globularity: 0.0114167	Sterimol/B1: 2.37608	Sterimol/B2: 2.51211	Sterimol/B3: 2.87103
Sterimol/B4: 7.39382	Sterimol/L: 14.6984

Surface and Volume Properties
Accessible surface: 492.059	Positive charged surface: 320.31	Negative charged surface: 160.525	Volume: 245.25
Hydrophobic surface: 404.958	Hydrophilic surface: 87.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.