MMsINC Database Search


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MMsINC code: MMs03411394

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)C)CC)C

InChI:

InChI=1/C15H16N4O/c1-4-19-13-11(8-10(2)9-17-13)15(20)18(3)12-6-5-7-16-14(12)19/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.952 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -1.94857	SlogP: 2.53302	Reactive groups: 0

Topological Properties
Globularity: 0.30595	Sterimol/B1: 2.02795	Sterimol/B2: 2.43904	Sterimol/B3: 6.71413
Sterimol/B4: 6.85107	Sterimol/L: 12.6179

Surface and Volume Properties
Accessible surface: 484.173	Positive charged surface: 352.082	Negative charged surface: 132.091	Volume: 261.125
Hydrophobic surface: 405.755	Hydrophilic surface: 78.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.