MMsINC Database Search


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MMsINC code: MMs02626533

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncccc12)CCC)C

InChI:

InChI=1/C15H16N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.713 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -1.98987	SlogP: 2.6147	Reactive groups: 0

Topological Properties
Globularity: 0.490663	Sterimol/B1: 2.07444	Sterimol/B2: 3.91534	Sterimol/B3: 5.66176
Sterimol/B4: 8.6463	Sterimol/L: 11.5578

Surface and Volume Properties
Accessible surface: 482.353	Positive charged surface: 347.897	Negative charged surface: 134.456	Volume: 261
Hydrophobic surface: 404.699	Hydrophilic surface: 77.654

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.