MMsINC Database Search


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MMsINC code: MMs03548267

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

OC1CC(n2c3N=C(NC(=O)c3nc2)N)CC1O

InChI:

InChI=1/C10H13N5O3/c11-10-13-8-7(9(18)14-10)12-3-15(8)4-1-5(16)6(17)2-4/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9173 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.24837	SlogP: -1.2751	Reactive groups: 0

Topological Properties
Globularity: 0.0839854	Sterimol/B1: 2.2821	Sterimol/B2: 3.4912	Sterimol/B3: 3.59304
Sterimol/B4: 6.33304	Sterimol/L: 12.9778

Surface and Volume Properties
Accessible surface: 442.348	Positive charged surface: 305.676	Negative charged surface: 136.672	Volume: 215.375
Hydrophobic surface: 164.571	Hydrophilic surface: 277.777

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.