MMsINC Database Search


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MMsINC code: MMs00136905

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(NC1CCCCC1)c1cc2nnn(c2cc1)C

InChI:

InChI=1/C14H18N4O/c1-18-13-8-7-10(9-12(13)16-17-18)14(19)15-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0344 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -2.66794	SlogP: 2.39	Reactive groups: 0

Topological Properties
Globularity: 0.0407921	Sterimol/B1: 2.44351	Sterimol/B2: 2.89686	Sterimol/B3: 3.50083
Sterimol/B4: 5.09173	Sterimol/L: 16.5121

Surface and Volume Properties
Accessible surface: 494.88	Positive charged surface: 330.321	Negative charged surface: 164.558	Volume: 255.375
Hydrophobic surface: 396.145	Hydrophilic surface: 98.735

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.