MMsINC Database Search


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MMsINC code: MMs03313074

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C=1N2C(N(ON=1)c1nccc(c1)C)C=C(C=C2)C

InChI:

InChI=1/C19H17ClN4O/c1-13-7-9-21-17(11-13)24-18-12-14(2)8-10-23(18)19(22-25-24)15-3-5-16(20)6-4-15/h3-12,18H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.633 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -4.79783	SlogP: 4.25852	Reactive groups: 0

Topological Properties
Globularity: 0.0596771	Sterimol/B1: 2.3077	Sterimol/B2: 2.43757	Sterimol/B3: 4.92191
Sterimol/B4: 8.27481	Sterimol/L: 17.6685

Surface and Volume Properties
Accessible surface: 591.52	Positive charged surface: 326.375	Negative charged surface: 265.145	Volume: 326.375
Hydrophobic surface: 551.158	Hydrophilic surface: 40.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.