MMsINC Database Search


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MMsINC code: MMs02418012

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(n2c3nc(nc(OC)c3nc2)N)C(O)CC1CO

InChI:

InChI=1/C11H15N5O4/c1-19-9-7-8(14-11(12)15-9)16(4-13-7)10-6(18)2-5(3-17)20-10/h4-6,10,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.791 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -2.01911	SlogP: -0.8467	Reactive groups: 0

Topological Properties
Globularity: 0.0691587	Sterimol/B1: 2.3933	Sterimol/B2: 3.62849	Sterimol/B3: 3.97779
Sterimol/B4: 6.26069	Sterimol/L: 14.9097

Surface and Volume Properties
Accessible surface: 504.709	Positive charged surface: 415.9	Negative charged surface: 88.8081	Volume: 243.5
Hydrophobic surface: 260.849	Hydrophilic surface: 243.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.