MMsINC Database Search


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MMsINC code: MMs02469325

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1NC(=NC(=C1)C)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C14H15N3O2/c1-10-7-14(19)17-12(16-10)9-15-13(18)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,18)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2255 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.9747	SlogP: 0.77737	Reactive groups: 0

Topological Properties
Globularity: 0.0512618	Sterimol/B1: 2.023	Sterimol/B2: 3.61602	Sterimol/B3: 3.61926
Sterimol/B4: 6.35777	Sterimol/L: 16.2428

Surface and Volume Properties
Accessible surface: 505.347	Positive charged surface: 318.967	Negative charged surface: 186.381	Volume: 250
Hydrophobic surface: 376.852	Hydrophilic surface: 128.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.