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MMsINC code: MMs02257668

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NNC(=O)C(N)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5939 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.33623	SlogP: 1.01757	Reactive groups: 0

Topological Properties
Globularity: 0.0188001	Sterimol/B1: 2.87368	Sterimol/B2: 3.29062	Sterimol/B3: 3.42646
Sterimol/B4: 4.90682	Sterimol/L: 18.4617

Surface and Volume Properties
Accessible surface: 552.956	Positive charged surface: 305.516	Negative charged surface: 247.439	Volume: 278.125
Hydrophobic surface: 411.215	Hydrophilic surface: 141.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02257669
NCID-ZINC01605464