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MMsINC code: MMs03274079

Type: Neutral
Formula: C₁₃H₁₈N₆

SMILES:

[nH]1c2cccnc2nc1/C(=N/N1CCN(CC1)C)/C

InChI:

InChI=1/C13H18N6/c1-10(17-19-8-6-18(2)7-9-19)12-15-11-4-3-5-14-13(11)16-12/h3-5H,6-9H2,1-2H3,(H,14,15,16)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.025 kcal/mol

Physical Properties
Molecular Weight: 258.329 g/mol	logS: -1.84196	SlogP: 0.9293	Reactive groups: 0

Topological Properties
Globularity: 0.108407	Sterimol/B1: 2.20165	Sterimol/B2: 3.52228	Sterimol/B3: 3.76622
Sterimol/B4: 8.97382	Sterimol/L: 13.8982

Surface and Volume Properties
Accessible surface: 488.282	Positive charged surface: 382.946	Negative charged surface: 105.336	Volume: 256
Hydrophobic surface: 427.335	Hydrophilic surface: 60.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03274080
PUBCHEM-ZINC05454768