MMsINC Database Search


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MMsINC code: MMs02222454

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NC(C(NC(=O)N)c1ccccc1)c1ccccc1)N

InChI:

InChI=1/C16H18N4O2/c17-15(21)19-13(11-7-3-1-4-8-11)14(20-16(18)22)12-9-5-2-6-10-12/h1-10,13-14H,(H3,17,19,21)(H3,18,20,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3345 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.3659	SlogP: 1.9966	Reactive groups: 0

Topological Properties
Globularity: 0.30968	Sterimol/B1: 3.59157	Sterimol/B2: 4.50278	Sterimol/B3: 5.61289
Sterimol/B4: 5.84747	Sterimol/L: 14.255

Surface and Volume Properties
Accessible surface: 533.874	Positive charged surface: 320.296	Negative charged surface: 213.578	Volume: 286.625
Hydrophobic surface: 330.132	Hydrophilic surface: 203.742

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.