MMsINC Database Search


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MMsINC code: MMs03761501

Type: Ionized
Formula: C₁₀H₁₂N₅O₂S-

SMILES:

S(CCC(NC1=NC=NC2=NC=NC12)C(=O)[O-])C

InChI:

InChI=1/C10H13N5O2S/c1-18-3-2-6(10(16)17)15-9-7-8(12-4-11-7)13-5-14-9/h4-7H,2-3H2,1H3,(H,16,17)(H,11,12,13,14,15)/p-1/t6-,7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7313 kcal/mol

Physical Properties
Molecular Weight: 266.305 g/mol	logS: -2.8443	SlogP: -1.303	Reactive groups: 0

Topological Properties
Globularity: 0.251207	Sterimol/B1: 2.03726	Sterimol/B2: 3.87828	Sterimol/B3: 4.88432
Sterimol/B4: 8.46024	Sterimol/L: 10.8927

Surface and Volume Properties
Accessible surface: 468.488	Positive charged surface: 275.843	Negative charged surface: 192.644	Volume: 230.25
Hydrophobic surface: 205.474	Hydrophilic surface: 263.014

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

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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Parent related molecule:

MMs03761500
PUBCHEM-ZINC06485359