NCID-ZINC04991150

MMsINC code: MMs02425020

• Type: Neutral
• Formula: C₁₁H₁₄ClN₅O₄
• SMILES: Clc1nc(NC)c2ncn(c2n1)C1OCC(O)C(O)C1O
• InChI: InChI=1/C11H14ClN5O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(18)2-21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6-,7-,10+/m1/s1

Potential Energy
Epot(MMFF94)=80.7774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.717 g/mol
• logS: -2.37429
• SlogP: -0.7716
• Reactive groups: 1

Topological Properties

• Globularity: 0.0748769
• Sterimol/B1: 3.51202
• Sterimol/B2: 3.75264
• Sterimol/B3: 3.97351
• Sterimol/B4: 6.05578
• Sterimol/L: 14.8253

Surface and Volume Properties

• Accessible surface: 509.516
• Positive charged surface: 372.704
• Negative charged surface: 136.812
• Volume: 256.5
• Hydrophobic surface: 314.181
• Hydrophilic surface: 195.335

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1