MMsINC Database Search


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MMsINC code: MMs00422595

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NCCNC(=O)Cc1ccccc1)c1nccnc1

InChI:

InChI=1/C15H16N4O2/c20-14(10-12-4-2-1-3-5-12)18-8-9-19-15(21)13-11-16-6-7-17-13/h1-7,11H,8-10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3632 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.16959	SlogP: 0.56527	Reactive groups: 0

Topological Properties
Globularity: 0.0324427	Sterimol/B1: 3.22255	Sterimol/B2: 3.61719	Sterimol/B3: 3.61807
Sterimol/B4: 5.17536	Sterimol/L: 18.9744

Surface and Volume Properties
Accessible surface: 554.891	Positive charged surface: 396.188	Negative charged surface: 158.704	Volume: 277.5
Hydrophobic surface: 429.943	Hydrophilic surface: 124.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.