MMsINC Database Search


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MMsINC code: MMs03106867

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1-c1cncnc1NCCc1[nH]cnc1

InChI:

InChI=1/C15H14ClN5/c16-14-4-2-1-3-12(14)13-8-18-10-21-15(13)19-6-5-11-7-17-9-20-11/h1-4,7-10H,5-6H2,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8594 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.14264	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0970398	Sterimol/B1: 2.33943	Sterimol/B2: 3.33084	Sterimol/B3: 5.61528
Sterimol/B4: 7.86757	Sterimol/L: 14.3732

Surface and Volume Properties
Accessible surface: 532.675	Positive charged surface: 368.034	Negative charged surface: 162.981	Volume: 278.25
Hydrophobic surface: 417.991	Hydrophilic surface: 114.684

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

MMs03106868
PUBCHEM-ZINC04239411