MMsINC Database Search


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MMsINC code: MMs02515633

Type: Neutral
Formula: C₁₀H₁₂ClN₅O

SMILES:

Clc1nc(NC\C=C(/CO)\C)c2nc[nH]c2n1

InChI:

InChI=1/C10H12ClN5O/c1-6(4-17)2-3-12-8-7-9(14-5-13-7)16-10(11)15-8/h2,5,17H,3-4H2,1H3,(H2,12,13,14,15,16)/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8354 kcal/mol

Physical Properties
Molecular Weight: 253.693 g/mol	logS: -3.23592	SlogP: 1.3568	Reactive groups: 1

Topological Properties
Globularity: 0.0455421	Sterimol/B1: 2.23759	Sterimol/B2: 3.98723	Sterimol/B3: 4.52944
Sterimol/B4: 5.88739	Sterimol/L: 13.7995

Surface and Volume Properties
Accessible surface: 476.061	Positive charged surface: 316.523	Negative charged surface: 159.538	Volume: 223.625
Hydrophobic surface: 294.569	Hydrophilic surface: 181.492

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.