MMsINC Database Search


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MMsINC code: MMs02625687

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

OC1C(n2c3ncnc(N)c3nc2)C=CC1O

InChI:

InChI=1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9153 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -1.64767	SlogP: -0.6633	Reactive groups: 0

Topological Properties
Globularity: 0.0990124	Sterimol/B1: 2.48704	Sterimol/B2: 3.36669	Sterimol/B3: 3.91331
Sterimol/B4: 5.51746	Sterimol/L: 12.9961

Surface and Volume Properties
Accessible surface: 419.268	Positive charged surface: 307.015	Negative charged surface: 112.253	Volume: 201.75
Hydrophobic surface: 138.231	Hydrophilic surface: 281.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.