MMsINC Database Search


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MMsINC code: MMs02279531

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(OCC1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.277 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -1.09411	SlogP: -1.468	Reactive groups: 0

Topological Properties
Globularity: 0.0397126	Sterimol/B1: 2.57911	Sterimol/B2: 2.72053	Sterimol/B3: 3.37308
Sterimol/B4: 5.76023	Sterimol/L: 13.6643

Surface and Volume Properties
Accessible surface: 435.607	Positive charged surface: 316.553	Negative charged surface: 119.054	Volume: 207.625
Hydrophobic surface: 173.66	Hydrophilic surface: 261.947

Pharmacophoric Properties
Hydrogen bond donors: 3	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.