MMsINC Database Search


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MMsINC code: MMs02421414

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₂

SMILES:

Clc1ncnc2n(cnc12)C1CC(CC1O)CO

InChI:

InChI=1/C11H13ClN4O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)2-8(7)18/h4-8,17-18H,1-3H2/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7428 kcal/mol

Physical Properties
Molecular Weight: 268.704 g/mol	logS: -2.63513	SlogP: 0.8795	Reactive groups: 0

Topological Properties
Globularity: 0.112588	Sterimol/B1: 2.409	Sterimol/B2: 2.99935	Sterimol/B3: 3.93479
Sterimol/B4: 6.01921	Sterimol/L: 14.7749

Surface and Volume Properties
Accessible surface: 459.001	Positive charged surface: 313.482	Negative charged surface: 145.519	Volume: 228.875
Hydrophobic surface: 284.134	Hydrophilic surface: 174.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.