MMsINC Database Search


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MMsINC code: MMs00091930

Type: Neutral
Formula: C₁₄H₁₆ClN₅O

SMILES:

Clc1cccc(NC(NC=2NC(=O)C(C)=C(N=2)C)=N)c1C

InChI:

InChI=1/C14H16ClN5O/c1-7-9(3)17-14(19-12(7)21)20-13(16)18-11-6-4-5-10(15)8(11)2/h4-6H,1-3H3,(H4,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5467 kcal/mol

Physical Properties
Molecular Weight: 305.769 g/mol	logS: -3.97884	SlogP: 2.36439	Reactive groups: 0

Topological Properties
Globularity: 0.0416719	Sterimol/B1: 2.55646	Sterimol/B2: 3.43003	Sterimol/B3: 4.00019
Sterimol/B4: 6.16067	Sterimol/L: 14.4751

Surface and Volume Properties
Accessible surface: 498.582	Positive charged surface: 283.659	Negative charged surface: 214.923	Volume: 275.625
Hydrophobic surface: 342.908	Hydrophilic surface: 155.674

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.