MMsINC Database Search


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MMsINC code: MMs03189282

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(C(O)C(O)C1CO)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C10H13N5O4/c11-8-4-9(13-2-12-8)15-10(14-4)7-6(18)5(17)3(1-16)19-7/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15)/t3-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4978 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.99332	SlogP: -1.8154	Reactive groups: 0

Topological Properties
Globularity: 0.0667101	Sterimol/B1: 2.24483	Sterimol/B2: 2.78105	Sterimol/B3: 4.07131
Sterimol/B4: 5.84479	Sterimol/L: 13.2111

Surface and Volume Properties
Accessible surface: 464.657	Positive charged surface: 370.48	Negative charged surface: 94.1772	Volume: 220.625
Hydrophobic surface: 157.359	Hydrophilic surface: 307.298

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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

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Ions/Tautomers related molecules: no related molecules available.