MMsINC Database Search


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MMsINC code: MMs00833462

Type: Neutral
Formula: C₁₃H₁₄ClN₃O

SMILES:

Clc1cc(NC=2NC(=O)C=C(N=2)CCC)ccc1

InChI:

InChI=1/C13H14ClN3O/c1-2-4-10-8-12(18)17-13(15-10)16-11-6-3-5-9(14)7-11/h3,5-8H,2,4H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4641 kcal/mol

Physical Properties
Molecular Weight: 263.728 g/mol	logS: -4.08912	SlogP: 2.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0982994	Sterimol/B1: 2.37315	Sterimol/B2: 2.45588	Sterimol/B3: 4.80276
Sterimol/B4: 8.41036	Sterimol/L: 12.3989

Surface and Volume Properties
Accessible surface: 478.846	Positive charged surface: 268.968	Negative charged surface: 209.879	Volume: 243.125
Hydrophobic surface: 349.079	Hydrophilic surface: 129.767

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

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.