MMsINC Database Search


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MMsINC code: MMs00841272

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

O1C(CN(CC1C)c1ncnc2[nH]cnc12)C

InChI:

InChI=1/C11H15N5O/c1-7-3-16(4-8(2)17-7)11-9-10(13-5-12-9)14-6-15-11/h5-8H,3-4H2,1-2H3,(H,12,13,14,15)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.271 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.65651	SlogP: 0.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0728205	Sterimol/B1: 2.9074	Sterimol/B2: 3.28408	Sterimol/B3: 3.45646
Sterimol/B4: 6.7174	Sterimol/L: 12.8095

Surface and Volume Properties
Accessible surface: 444.764	Positive charged surface: 363.827	Negative charged surface: 80.9373	Volume: 220.875
Hydrophobic surface: 281.548	Hydrophilic surface: 163.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.