MMsINC Database Search


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MMsINC code: MMs03205302

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)=3.84784 kcal/mol

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

Topological Properties
Globularity: 0.0645987	Sterimol/B1: 2.37358	Sterimol/B2: 3.12282	Sterimol/B3: 3.15347
Sterimol/B4: 6.07349	Sterimol/L: 14.3113

Surface and Volume Properties
Accessible surface: 439.469	Positive charged surface: 319.411	Negative charged surface: 120.057	Volume: 214
Hydrophobic surface: 127.572	Hydrophilic surface: 311.897

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.