MMsINC Database Search


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MMsINC code: MMs03384358

Type: Neutral
Formula: C₈H₉ClN₄O₃

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CO

InChI:

InChI=1/C8H9ClN4O3/c1-11-5-4(6(15)12(2)8(11)16)13(3-14)7(9)10-5/h14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.9976 kcal/mol

Physical Properties
Molecular Weight: 244.638 g/mol	logS: -1.52732	SlogP: 0.3945	Reactive groups: 0

Topological Properties
Globularity: 0.046243	Sterimol/B1: 2.45799	Sterimol/B2: 2.65259	Sterimol/B3: 2.74369
Sterimol/B4: 7.09514	Sterimol/L: 10.6978

Surface and Volume Properties
Accessible surface: 407.284	Positive charged surface: 265.378	Negative charged surface: 141.905	Volume: 196.75
Hydrophobic surface: 242.754	Hydrophilic surface: 164.53

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.