MMsINC Database Search


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MMsINC code: MMs00054619

Type: Neutral
Formula: C₁₂H₁₈ClN₅O₃

SMILES:

ClC(Cn1c2c(nc1NCCO)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.51958 kcal/mol

Physical Properties
Molecular Weight: 315.761 g/mol	logS: -1.97648	SlogP: 1.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0520823	Sterimol/B1: 2.09722	Sterimol/B2: 3.11406	Sterimol/B3: 3.18346
Sterimol/B4: 9.15352	Sterimol/L: 14.2878

Surface and Volume Properties
Accessible surface: 533.313	Positive charged surface: 409.68	Negative charged surface: 123.633	Volume: 278.375
Hydrophobic surface: 325.668	Hydrophilic surface: 207.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.