MMsINC Database Search


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MMsINC code: MMs02630024

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1nc2c(cc1C1NN=C(C1)c1ccccc1O)cccc2

InChI:

InChI=1/C18H14ClN3O/c19-18-13(9-11-5-1-3-7-14(11)20-18)16-10-15(21-22-16)12-6-2-4-8-17(12)23/h1-9,16,22-23H,10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.617 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -4.55265	SlogP: 4.128	Reactive groups: 0

Topological Properties
Globularity: 0.119507	Sterimol/B1: 2.49435	Sterimol/B2: 3.79419	Sterimol/B3: 4.84245
Sterimol/B4: 7.81959	Sterimol/L: 15.9447

Surface and Volume Properties
Accessible surface: 551.815	Positive charged surface: 289.869	Negative charged surface: 256.411	Volume: 296.625
Hydrophobic surface: 438.082	Hydrophilic surface: 113.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.