MMsINC Database Search


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MMsINC code: MMs00490837

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(NC(C)c1ccc(cc1)-c1ccccc1)c1nc[nH]n1

InChI:

InChI=1/C17H16N4O/c1-12(20-17(22)16-18-11-19-21-16)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)(H,18,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.857 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.48282	SlogP: 3.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0507627	Sterimol/B1: 2.31381	Sterimol/B2: 2.33783	Sterimol/B3: 4.45716
Sterimol/B4: 7.1001	Sterimol/L: 17.8715

Surface and Volume Properties
Accessible surface: 551.627	Positive charged surface: 310.771	Negative charged surface: 228.783	Volume: 283.75
Hydrophobic surface: 405.984	Hydrophilic surface: 145.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.