MMsINC Database Search


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MMsINC code: MMs03205301

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C9H13N5O4/c10-9-12-7-6(8(18)13-9)14(3-11-7)1-4(16)5(17)2-15/h3-5,15-17H,1-2H2,(H3,10,12,13,18)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.13024 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.49345	SlogP: -2.256	Reactive groups: 0

Topological Properties
Globularity: 0.0591321	Sterimol/B1: 2.3387	Sterimol/B2: 2.88166	Sterimol/B3: 3.3561
Sterimol/B4: 5.86359	Sterimol/L: 14.2512

Surface and Volume Properties
Accessible surface: 440.642	Positive charged surface: 316.697	Negative charged surface: 123.945	Volume: 216.625
Hydrophobic surface: 129.477	Hydrophilic surface: 311.165

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.