MMsINC Database Search


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MMsINC code: MMs03334417

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

O=C1N=C(Nc2ncn(c12)COC(CO)CO)N

InChI:

InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)14(3-11-7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3116 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.54413	SlogP: -1.6428	Reactive groups: 0

Topological Properties
Globularity: 0.0596656	Sterimol/B1: 2.24257	Sterimol/B2: 3.62893	Sterimol/B3: 3.70854
Sterimol/B4: 5.72804	Sterimol/L: 14.3507

Surface and Volume Properties
Accessible surface: 459.333	Positive charged surface: 361.171	Negative charged surface: 98.1621	Volume: 216.5
Hydrophobic surface: 167.888	Hydrophilic surface: 291.445

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.