MMsINC Database Search


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MMsINC code: MMs02625992

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O=C1NCCN1CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C12H16N4O2/c17-11(15-10-4-2-1-3-5-10)13-6-8-16-9-7-14-12(16)18/h1-5H,6-9H2,(H,14,18)(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1031 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -1.48483	SlogP: 0.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0405663	Sterimol/B1: 2.98289	Sterimol/B2: 3.33606	Sterimol/B3: 4.20272
Sterimol/B4: 4.53693	Sterimol/L: 16.5033

Surface and Volume Properties
Accessible surface: 491.431	Positive charged surface: 352.983	Negative charged surface: 138.449	Volume: 236.75
Hydrophobic surface: 348.002	Hydrophilic surface: 143.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.